REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSLLRRTFS EEIKEELVNV PFGSREEVIS ELLGFIKARG DLDXXXRHIV DATA SEQUENCE FSLHSFAASR RLLNLMKYLS KPVSEIIVEK SHXXXXRYIK ITAEYSESFM DATA SEQUENCE VIEPFFDVAL FVSFLRGLFL SGGSMTNPRY HYHLEINLFE EETLALTRKS DATA SEQUENCE LKDFFNINAG IIELRNTRKL YIKSIKDILV FLEAIGVQRK LEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 V N 1.269 121.147 119.914 -0.060 0.000 2.495 2 V HA 0.902 5.020 4.120 -0.004 0.000 0.298 2 V C 0.340 176.381 176.094 -0.089 0.000 1.031 2 V CA 0.002 62.258 62.300 -0.073 0.000 0.871 2 V CB 1.717 33.490 31.823 -0.083 0.000 0.988 2 V HN 2.042 nan 8.190 nan 0.000 0.432 3 S N 5.003 120.650 115.700 -0.088 0.000 2.554 3 S HA 0.522 4.989 4.470 -0.004 0.000 0.278 3 S C 0.202 174.715 174.600 -0.145 0.000 1.242 3 S CA -0.520 57.617 58.200 -0.105 0.000 1.051 3 S CB 1.270 64.427 63.200 -0.072 0.000 0.986 3 S HN 0.674 nan 8.310 nan 0.000 0.502 4 L N 3.865 124.951 121.223 -0.228 0.000 2.693 4 L HA 0.496 4.834 4.340 -0.004 0.000 0.235 4 L C -0.140 176.573 176.870 -0.261 0.000 1.127 4 L CA 0.244 54.865 54.840 -0.365 0.000 0.914 4 L CB -0.074 41.500 42.059 -0.809 0.000 1.193 4 L HN 0.520 nan 8.230 nan 0.000 0.502 5 L N 1.010 122.154 121.223 -0.132 0.000 2.264 5 L HA 0.426 4.764 4.340 -0.004 0.000 0.287 5 L C -0.023 176.850 176.870 0.004 0.000 1.039 5 L CA -0.007 54.812 54.840 -0.035 0.000 0.829 5 L CB 0.439 42.483 42.059 -0.025 0.000 1.211 5 L HN 0.090 nan 8.230 nan 0.000 0.427 6 R N 4.016 124.542 120.500 0.043 0.000 2.338 6 R HA 0.477 4.815 4.340 -0.004 0.000 0.317 6 R C -0.455 175.881 176.300 0.061 0.000 0.968 6 R CA -0.644 55.487 56.100 0.052 0.000 0.849 6 R CB 1.187 31.528 30.300 0.068 0.000 1.128 6 R HN 0.412 nan 8.270 nan 0.000 0.448 7 R N 1.547 122.080 120.500 0.054 0.000 2.755 7 R HA 0.145 4.483 4.340 -0.004 0.000 0.268 7 R C -0.352 175.997 176.300 0.081 0.000 1.295 7 R CA -0.152 55.984 56.100 0.062 0.000 1.379 7 R CB 0.683 31.015 30.300 0.053 0.000 1.170 7 R HN 0.660 nan 8.270 nan 0.000 0.584 8 T N -2.894 111.716 114.554 0.093 0.000 2.930 8 T HA 0.269 4.616 4.350 -0.004 0.000 0.290 8 T C 0.725 175.525 174.700 0.167 0.000 1.052 8 T CA -0.810 61.373 62.100 0.137 0.000 1.017 8 T CB 0.984 69.925 68.868 0.122 0.000 1.137 8 T HN 0.256 nan 8.240 nan 0.000 0.511 9 F N 1.393 121.387 119.950 0.074 0.000 2.126 9 F HA -0.064 4.461 4.527 -0.004 0.000 0.299 9 F C 2.670 178.526 175.800 0.093 0.000 1.096 9 F CA 2.024 60.072 58.000 0.080 0.000 1.255 9 F CB -0.530 38.525 39.000 0.091 0.000 0.997 9 F HN 0.635 nan 8.300 nan 0.000 0.479 10 S N -0.111 115.757 115.700 0.281 0.000 2.359 10 S HA -0.202 4.266 4.470 -0.004 0.000 0.224 10 S C 1.921 176.571 174.600 0.083 0.000 1.035 10 S CA 1.402 59.720 58.200 0.196 0.000 1.018 10 S CB -0.338 62.932 63.200 0.116 0.000 0.876 10 S HN 0.375 nan 8.310 nan 0.000 0.448 11 E N 1.307 121.542 120.200 0.058 0.000 2.077 11 E HA -0.124 4.224 4.350 -0.004 0.000 0.193 11 E C 2.132 178.730 176.600 -0.003 0.000 0.989 11 E CA 0.857 57.279 56.400 0.038 0.000 0.800 11 E CB -0.352 29.385 29.700 0.062 0.000 0.746 11 E HN 0.631 nan 8.360 nan 0.000 0.452 12 E N 0.602 120.767 120.200 -0.059 0.000 2.070 12 E HA -0.200 4.147 4.350 -0.004 0.000 0.197 12 E C 2.360 178.884 176.600 -0.126 0.000 1.004 12 E CA 1.019 57.347 56.400 -0.120 0.000 0.805 12 E CB -0.349 29.218 29.700 -0.222 0.000 0.744 12 E HN 0.308 nan 8.360 nan 0.000 0.451 13 I N 1.258 121.738 120.570 -0.149 0.000 2.163 13 I HA -0.292 3.875 4.170 -0.004 0.000 0.243 13 I C 2.442 178.583 176.117 0.040 0.000 1.085 13 I CA 1.444 62.714 61.300 -0.051 0.000 1.347 13 I CB -0.333 37.700 38.000 0.055 0.000 1.044 13 I HN 0.064 nan 8.210 nan 0.000 0.408 14 K N 0.604 121.052 120.400 0.080 0.000 2.147 14 K HA -0.196 4.122 4.320 -0.004 0.000 0.205 14 K C 1.968 178.574 176.600 0.010 0.000 1.049 14 K CA 1.351 57.678 56.287 0.067 0.000 0.936 14 K CB -0.106 32.415 32.500 0.035 0.000 0.722 14 K HN 0.351 nan 8.250 nan 0.000 0.446 15 E N 0.675 120.869 120.200 -0.011 0.000 2.106 15 E HA -0.193 4.154 4.350 -0.004 0.000 0.192 15 E C 1.871 178.445 176.600 -0.043 0.000 0.984 15 E CA 0.869 57.249 56.400 -0.034 0.000 0.806 15 E CB 0.108 29.793 29.700 -0.025 0.000 0.750 15 E HN 0.282 nan 8.360 nan 0.000 0.458 16 E N 0.397 120.572 120.200 -0.041 0.000 2.204 16 E HA -0.147 4.201 4.350 -0.004 0.000 0.194 16 E C 1.761 178.333 176.600 -0.048 0.000 0.989 16 E CA 0.536 56.906 56.400 -0.050 0.000 0.824 16 E CB 0.150 29.815 29.700 -0.058 0.000 0.756 16 E HN 0.263 nan 8.360 nan 0.000 0.477 17 L N -0.050 121.156 121.223 -0.028 0.000 2.341 17 L HA -0.046 4.291 4.340 -0.004 0.000 0.214 17 L C 2.230 179.080 176.870 -0.033 0.000 1.115 17 L CA 0.033 54.859 54.840 -0.023 0.000 0.820 17 L CB 0.046 42.118 42.059 0.022 0.000 0.944 17 L HN 0.049 nan 8.230 nan 0.000 0.452 18 V N 0.480 120.367 119.914 -0.046 0.000 2.469 18 V HA -0.277 3.841 4.120 -0.004 0.000 0.251 18 V C 1.977 178.000 176.094 -0.119 0.000 1.064 18 V CA 1.686 63.943 62.300 -0.071 0.000 1.066 18 V CB -0.573 31.190 31.823 -0.100 0.000 0.667 18 V HN 0.571 nan 8.190 nan 0.000 0.461 19 N N -0.413 118.217 118.700 -0.117 0.000 2.392 19 N HA 0.042 4.780 4.740 -0.004 0.000 0.177 19 N C 0.609 176.020 175.510 -0.165 0.000 1.066 19 N CA 0.185 53.148 53.050 -0.145 0.000 0.895 19 N CB 0.340 38.762 38.487 -0.107 0.000 0.988 19 N HN 0.317 nan 8.380 nan 0.000 0.457 20 V N 4.359 124.193 119.914 -0.133 0.000 2.583 20 V HA -0.042 4.076 4.120 -0.004 0.000 0.302 20 V C -1.742 174.244 176.094 -0.180 0.000 1.033 20 V CA -0.524 61.703 62.300 -0.121 0.000 1.194 20 V CB -0.260 31.515 31.823 -0.080 0.000 0.879 20 V HN 0.083 nan 8.190 nan 0.000 0.482 21 P HA 0.096 nan 4.420 nan 0.000 0.270 21 P C 0.457 177.706 177.300 -0.086 0.000 1.227 21 P CA -0.188 62.805 63.100 -0.178 0.000 0.788 21 P CB 0.383 32.030 31.700 -0.089 0.000 0.926 22 F N 0.514 120.407 119.950 -0.095 0.000 2.118 22 F HA 0.171 4.697 4.527 -0.002 0.000 0.293 22 F C 1.865 177.548 175.800 -0.195 0.000 1.102 22 F CA 1.933 59.817 58.000 -0.195 0.000 1.247 22 F CB -1.083 37.715 39.000 -0.337 0.000 1.017 22 F HN 0.593 nan 8.300 nan 0.000 0.475 23 G N -0.580 108.268 108.800 0.080 0.000 2.548 23 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.208 23 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.208 23 G C -0.188 174.719 174.900 0.010 0.000 1.308 23 G CA -0.468 44.644 45.100 0.020 0.000 0.924 23 G HN 0.637 nan 8.290 nan 0.000 0.540 24 S N -0.356 115.347 115.700 0.004 0.000 2.576 24 S HA 0.338 4.806 4.470 -0.004 0.000 0.272 24 S C 1.590 176.193 174.600 0.005 0.000 1.352 24 S CA 0.864 59.084 58.200 0.035 0.000 1.021 24 S CB 1.461 64.674 63.200 0.021 0.000 0.887 24 S HN 1.279 nan 8.310 nan 0.000 0.542 25 R N 0.795 121.359 120.500 0.107 0.000 2.103 25 R HA -0.207 4.131 4.340 -0.004 0.000 0.242 25 R C 2.113 178.400 176.300 -0.023 0.000 1.142 25 R CA 2.151 58.328 56.100 0.130 0.000 0.960 25 R CB -0.453 29.950 30.300 0.170 0.000 0.858 25 R HN 0.900 nan 8.270 nan 0.000 0.439 26 E N -0.099 120.094 120.200 -0.011 0.000 2.152 26 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 26 E C 1.698 178.256 176.600 -0.070 0.000 0.983 26 E CA 1.232 57.615 56.400 -0.028 0.000 0.818 26 E CB 0.182 29.884 29.700 0.003 0.000 0.758 26 E HN 0.434 nan 8.360 nan 0.000 0.467 27 E N -0.535 119.617 120.200 -0.079 0.000 2.110 27 E HA -0.163 4.184 4.350 -0.004 0.000 0.193 27 E C 2.018 178.524 176.600 -0.157 0.000 0.988 27 E CA 1.093 57.438 56.400 -0.091 0.000 0.804 27 E CB 0.160 29.817 29.700 -0.072 0.000 0.745 27 E HN 0.102 nan 8.360 nan 0.000 0.458 28 V N 1.144 120.887 119.914 -0.286 0.000 2.358 28 V HA -0.249 3.869 4.120 -0.004 0.000 0.246 28 V C 2.141 178.019 176.094 -0.360 0.000 1.047 28 V CA 1.492 63.511 62.300 -0.469 0.000 1.035 28 V CB -0.297 30.997 31.823 -0.882 0.000 0.658 28 V HN 0.291 nan 8.190 nan 0.000 0.452 29 I N -0.198 120.193 120.570 -0.299 0.000 2.315 29 I HA -0.192 3.976 4.170 -0.004 0.000 0.248 29 I C 2.498 178.530 176.117 -0.143 0.000 1.117 29 I CA 1.385 62.497 61.300 -0.313 0.000 1.404 29 I CB -0.365 37.479 38.000 -0.259 0.000 1.071 29 I HN 0.257 nan 8.210 nan 0.000 0.419 30 S N 0.141 115.797 115.700 -0.074 0.000 2.368 30 S HA -0.235 4.233 4.470 -0.004 0.000 0.225 30 S C 1.926 176.623 174.600 0.162 0.000 1.030 30 S CA 1.346 59.565 58.200 0.030 0.000 0.999 30 S CB -0.275 62.923 63.200 -0.003 0.000 0.844 30 S HN 0.465 nan 8.310 nan 0.000 0.459 31 E N 0.726 120.961 120.200 0.059 0.000 2.077 31 E HA -0.177 4.170 4.350 -0.004 0.000 0.193 31 E C 2.067 178.787 176.600 0.200 0.000 0.989 31 E CA 0.971 57.433 56.400 0.103 0.000 0.800 31 E CB -0.171 29.561 29.700 0.053 0.000 0.746 31 E HN 0.302 nan 8.360 nan 0.000 0.452 32 L N 0.840 122.083 121.223 0.033 0.000 2.079 32 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 32 L C 2.243 179.236 176.870 0.206 0.000 1.081 32 L CA 1.406 56.248 54.840 0.004 0.000 0.752 32 L CB -0.577 41.357 42.059 -0.209 0.000 0.896 32 L HN 0.266 nan 8.230 nan 0.000 0.433 33 L N -0.361 120.992 121.223 0.218 0.000 2.083 33 L HA 0.005 4.343 4.340 -0.004 0.000 0.209 33 L C 2.329 179.443 176.870 0.408 0.000 1.083 33 L CA 1.845 56.884 54.840 0.331 0.000 0.752 33 L CB -1.264 40.980 42.059 0.309 0.000 0.899 33 L HN 0.321 nan 8.230 nan 0.000 0.433 34 G N -0.652 108.301 108.800 0.256 0.000 2.553 34 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.218 34 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.218 34 G C 1.511 176.400 174.900 -0.019 0.000 1.195 34 G CA 1.284 46.231 45.100 -0.255 0.000 0.779 34 G HN 0.428 nan 8.290 nan 0.000 0.577 35 F N 0.658 120.609 119.950 0.002 0.000 2.126 35 F HA -0.050 4.475 4.527 -0.003 0.000 0.299 35 F C 2.694 178.676 175.800 0.303 0.000 1.096 35 F CA 1.008 59.065 58.000 0.094 0.000 1.255 35 F CB -0.218 38.758 39.000 -0.040 0.000 0.997 35 F HN 0.074 nan 8.300 nan 0.000 0.479 36 I N -0.217 120.687 120.570 0.556 0.000 2.142 36 I HA -0.293 3.875 4.170 -0.004 0.000 0.240 36 I C 2.318 178.566 176.117 0.219 0.000 1.078 36 I CA 1.223 62.761 61.300 0.396 0.000 1.343 36 I CB -0.363 37.804 38.000 0.279 0.000 1.046 36 I HN -0.001 nan 8.210 nan 0.000 0.405 37 K N 0.795 121.333 120.400 0.230 0.000 2.148 37 K HA -0.022 4.296 4.320 -0.004 0.000 0.204 37 K C 2.108 178.798 176.600 0.149 0.000 1.050 37 K CA 1.433 57.843 56.287 0.205 0.000 0.942 37 K CB -0.435 32.249 32.500 0.306 0.000 0.724 37 K HN 0.323 nan 8.250 nan 0.000 0.446 38 A N 0.973 123.853 122.820 0.100 0.000 1.930 38 A HA -0.030 4.287 4.320 -0.004 0.000 0.215 38 A C 1.672 179.305 177.584 0.081 0.000 1.176 38 A CA 1.029 53.102 52.037 0.060 0.000 0.632 38 A CB 0.151 19.131 19.000 -0.035 0.000 0.819 38 A HN 0.080 nan 8.150 nan 0.000 0.445 39 R N -1.103 119.474 120.500 0.128 0.000 2.549 39 R HA 0.168 4.505 4.340 -0.004 0.000 0.399 39 R C 0.458 176.793 176.300 0.058 0.000 0.964 39 R CA 0.473 56.648 56.100 0.126 0.000 1.173 39 R CB 0.189 30.610 30.300 0.202 0.000 1.535 39 R HN 0.361 nan 8.270 nan 0.000 0.551 40 G N 0.570 109.351 108.800 -0.032 0.000 2.448 40 G HA2 0.322 4.280 3.960 -0.004 0.000 0.285 40 G HA3 0.322 4.280 3.960 -0.004 0.000 0.285 40 G C -1.145 173.585 174.900 -0.283 0.000 1.176 40 G CA 0.001 44.871 45.100 -0.383 0.000 0.852 40 G HN 0.005 nan 8.290 nan 0.000 0.530 41 D N 0.578 120.763 120.400 -0.359 0.000 2.602 41 D HA 0.349 4.986 4.640 -0.004 0.000 0.245 41 D C -0.550 175.625 176.300 -0.210 0.000 1.325 41 D CA -0.527 53.340 54.000 -0.221 0.000 0.952 41 D CB 1.076 41.774 40.800 -0.169 0.000 1.317 41 D HN 0.190 nan 8.370 nan 0.000 0.577 42 L N 3.710 124.833 121.223 -0.166 0.000 2.349 42 L HA 0.544 4.882 4.340 -0.004 0.000 0.275 42 L C 0.010 176.858 176.870 -0.037 0.000 1.115 42 L CA 0.375 55.140 54.840 -0.124 0.000 0.820 42 L CB 0.851 42.833 42.059 -0.129 0.000 1.135 42 L HN 0.488 nan 8.230 nan 0.000 0.445 48 H N -1.217 117.980 119.070 0.212 0.000 2.927 48 H HA 0.857 5.412 4.556 -0.002 0.000 0.316 48 H C -0.238 175.177 175.328 0.144 0.000 1.403 48 H CA -0.773 55.436 56.048 0.268 0.000 1.288 48 H CB 1.257 31.109 29.762 0.151 0.000 1.944 48 H HN 0.638 nan 8.280 nan 0.000 0.629 49 I N 0.964 121.650 120.570 0.193 0.000 2.412 49 I HA 0.322 4.490 4.170 -0.004 0.000 0.296 49 I C -0.591 175.433 176.117 -0.156 0.000 0.987 49 I CA -0.976 60.224 61.300 -0.166 0.000 1.180 49 I CB 1.770 39.517 38.000 -0.422 0.000 1.340 49 I HN 0.030 nan 8.210 nan 0.000 0.455 50 V N 6.536 126.298 119.914 -0.253 0.000 2.370 50 V HA 0.348 4.466 4.120 -0.004 0.000 0.279 50 V C -0.554 175.362 176.094 -0.296 0.000 1.029 50 V CA -0.357 61.852 62.300 -0.151 0.000 0.870 50 V CB 1.204 32.976 31.823 -0.085 0.000 0.984 50 V HN 0.362 nan 8.190 nan 0.000 0.451 51 F N 2.548 122.510 119.950 0.019 0.000 2.404 51 F HA 0.435 4.959 4.527 -0.005 0.000 0.354 51 F C 0.793 176.584 175.800 -0.015 0.000 1.122 51 F CA -0.266 57.750 58.000 0.026 0.000 1.080 51 F CB 1.718 40.764 39.000 0.076 0.000 1.131 51 F HN 0.340 nan 8.300 nan 0.000 0.471 52 S N 5.379 121.116 115.700 0.062 0.000 2.434 52 S HA 0.558 5.026 4.470 -0.004 0.000 0.318 52 S C -0.379 174.182 174.600 -0.064 0.000 1.062 52 S CA -0.587 57.533 58.200 -0.132 0.000 1.116 52 S CB 0.149 63.115 63.200 -0.389 0.000 0.977 52 S HN 0.401 nan 8.310 nan 0.000 0.480 53 L N 3.341 124.568 121.223 0.007 0.000 2.329 53 L HA 0.487 4.825 4.340 -0.004 0.000 0.279 53 L C 1.081 177.945 176.870 -0.010 0.000 1.014 53 L CA -0.790 54.092 54.840 0.071 0.000 0.814 53 L CB 1.183 43.336 42.059 0.156 0.000 1.257 53 L HN 0.718 nan 8.230 nan 0.000 0.424 54 H N 0.130 119.267 119.070 0.112 0.000 2.547 54 H HA 0.059 4.613 4.556 -0.004 0.000 0.272 54 H C 0.636 176.028 175.328 0.107 0.000 0.971 54 H CA 0.123 56.243 56.048 0.119 0.000 1.245 54 H CB 1.079 30.886 29.762 0.074 0.000 1.440 54 H HN 0.465 nan 8.280 nan 0.000 0.540 55 S N 0.905 116.720 115.700 0.191 0.000 2.422 55 S HA 0.045 4.513 4.470 -0.004 0.000 0.308 55 S C 0.798 175.521 174.600 0.205 0.000 1.097 55 S CA -0.704 57.589 58.200 0.154 0.000 1.099 55 S CB 0.345 63.585 63.200 0.066 0.000 0.976 55 S HN 0.175 nan 8.310 nan 0.000 0.471 56 F N 5.718 125.699 119.950 0.052 0.000 2.126 56 F HA -0.013 4.512 4.527 -0.004 0.000 0.299 56 F C 2.161 177.987 175.800 0.044 0.000 1.096 56 F CA 1.763 59.790 58.000 0.044 0.000 1.255 56 F CB -0.995 38.024 39.000 0.032 0.000 0.997 56 F HN 0.739 nan 8.300 nan 0.000 0.479 57 A N 0.502 123.281 122.820 -0.067 0.000 1.877 57 A HA -0.058 4.260 4.320 -0.004 0.000 0.216 57 A C 2.500 180.040 177.584 -0.073 0.000 1.186 57 A CA 2.145 54.078 52.037 -0.173 0.000 0.620 57 A CB -1.623 17.340 19.000 -0.062 0.000 0.822 57 A HN 0.505 nan 8.150 nan 0.000 0.443 58 A N -0.959 121.878 122.820 0.029 0.000 1.908 58 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 58 A C 2.477 180.172 177.584 0.185 0.000 1.181 58 A CA 2.248 54.370 52.037 0.142 0.000 0.627 58 A CB -1.005 18.047 19.000 0.087 0.000 0.818 58 A HN 0.530 nan 8.150 nan 0.000 0.445 59 S N -0.882 114.875 115.700 0.095 0.000 2.356 59 S HA -0.197 4.271 4.470 -0.004 0.000 0.223 59 S C 2.194 176.766 174.600 -0.047 0.000 1.032 59 S CA 1.655 59.891 58.200 0.061 0.000 1.005 59 S CB -0.291 62.995 63.200 0.144 0.000 0.867 59 S HN 0.613 nan 8.310 nan 0.000 0.449 60 R N 0.219 120.619 120.500 -0.166 0.000 2.091 60 R HA -0.040 4.298 4.340 -0.004 0.000 0.238 60 R C 2.582 178.814 176.300 -0.114 0.000 1.136 60 R CA 1.655 57.637 56.100 -0.196 0.000 0.959 60 R CB -0.262 29.826 30.300 -0.353 0.000 0.856 60 R HN 0.256 nan 8.270 nan 0.000 0.437 61 R N 0.720 121.178 120.500 -0.071 0.000 2.073 61 R HA -0.143 4.195 4.340 -0.004 0.000 0.234 61 R C 2.003 178.210 176.300 -0.155 0.000 1.134 61 R CA 1.328 57.414 56.100 -0.023 0.000 0.952 61 R CB -0.745 29.629 30.300 0.124 0.000 0.850 61 R HN 0.151 nan 8.270 nan 0.000 0.433 62 L N 0.542 121.565 121.223 -0.334 0.000 2.013 62 L HA -0.152 4.186 4.340 -0.004 0.000 0.212 62 L C 1.942 178.606 176.870 -0.343 0.000 1.073 62 L CA 1.842 56.299 54.840 -0.638 0.000 0.753 62 L CB -0.569 41.093 42.059 -0.661 0.000 0.890 62 L HN 0.333 nan 8.230 nan 0.000 0.432 63 L N -0.578 120.538 121.223 -0.178 0.000 2.131 63 L HA -0.197 4.141 4.340 -0.004 0.000 0.210 63 L C 2.237 179.089 176.870 -0.030 0.000 1.092 63 L CA 0.973 55.763 54.840 -0.084 0.000 0.759 63 L CB -0.827 41.210 42.059 -0.036 0.000 0.903 63 L HN 0.387 nan 8.230 nan 0.000 0.435 64 N N -0.108 118.596 118.700 0.008 0.000 2.171 64 N HA -0.108 4.630 4.740 -0.004 0.000 0.184 64 N C 1.820 177.437 175.510 0.178 0.000 1.021 64 N CA 0.878 54.026 53.050 0.163 0.000 0.854 64 N CB -0.271 38.355 38.487 0.232 0.000 0.994 64 N HN 0.086 nan 8.380 nan 0.000 0.426 65 L N 1.245 122.451 121.223 -0.028 0.000 1.990 65 L HA -0.125 4.213 4.340 -0.004 0.000 0.213 65 L C 2.177 178.921 176.870 -0.211 0.000 1.072 65 L CA 1.540 56.181 54.840 -0.332 0.000 0.755 65 L CB -1.052 40.729 42.059 -0.462 0.000 0.889 65 L HN 0.161 nan 8.230 nan 0.000 0.432 66 M N -1.228 118.287 119.600 -0.143 0.000 2.159 66 M HA -0.181 4.296 4.480 -0.004 0.000 0.263 66 M C 2.357 178.670 176.300 0.023 0.000 1.063 66 M CA 1.217 56.492 55.300 -0.042 0.000 1.110 66 M CB -1.328 31.258 32.600 -0.023 0.000 1.374 66 M HN 0.099 nan 8.290 nan 0.000 0.411 67 K N -0.583 119.844 120.400 0.044 0.000 1.985 67 K HA -0.171 4.147 4.320 -0.004 0.000 0.210 67 K C 2.019 178.673 176.600 0.089 0.000 1.047 67 K CA 1.475 57.805 56.287 0.073 0.000 0.932 67 K CB -1.285 31.273 32.500 0.097 0.000 0.716 67 K HN 0.509 nan 8.250 nan 0.000 0.439 68 Y N 1.242 121.528 120.300 -0.023 0.000 2.139 68 Y HA -0.190 4.358 4.550 -0.004 0.000 0.282 68 Y C 1.737 177.582 175.900 -0.090 0.000 1.179 68 Y CA 1.906 59.965 58.100 -0.068 0.000 1.161 68 Y CB -0.294 38.002 38.460 -0.274 0.000 0.970 68 Y HN 0.068 nan 8.280 nan 0.000 0.511 69 L N -0.558 120.744 121.223 0.132 0.000 2.610 69 L HA -0.007 4.331 4.340 -0.004 0.000 0.232 69 L C 1.295 178.218 176.870 0.088 0.000 1.149 69 L CA 0.867 55.770 54.840 0.105 0.000 0.872 69 L CB -0.446 41.655 42.059 0.070 0.000 0.992 69 L HN 0.111 nan 8.230 nan 0.000 0.447 70 S N 0.044 115.769 115.700 0.042 0.000 3.641 70 S HA -0.155 4.313 4.470 -0.004 0.000 0.346 70 S C 0.281 174.921 174.600 0.066 0.000 1.074 70 S CA 0.741 58.963 58.200 0.037 0.000 1.026 70 S CB -0.834 62.373 63.200 0.011 0.000 0.908 70 S HN 0.280 nan 8.310 nan 0.000 0.479 71 K N 1.667 122.122 120.400 0.092 0.000 2.263 71 K HA 0.480 4.798 4.320 -0.004 0.000 0.272 71 K C -2.713 173.944 176.600 0.094 0.000 1.033 71 K CA -2.180 54.176 56.287 0.117 0.000 0.884 71 K CB 0.884 33.501 32.500 0.195 0.000 1.107 71 K HN -0.014 nan 8.250 nan 0.000 0.460 72 P HA -0.012 nan 4.420 nan 0.000 0.262 72 P C -0.757 176.614 177.300 0.118 0.000 1.199 72 P CA -0.201 62.949 63.100 0.083 0.000 0.763 72 P CB 0.572 32.313 31.700 0.069 0.000 0.790 73 V N 3.521 123.495 119.914 0.101 0.000 2.432 73 V HA 0.077 4.194 4.120 -0.004 0.000 0.275 73 V C 1.529 177.688 176.094 0.108 0.000 1.043 73 V CA 0.533 62.901 62.300 0.114 0.000 0.925 73 V CB 1.136 33.008 31.823 0.082 0.000 0.985 73 V HN 0.591 nan 8.190 nan 0.000 0.466 74 S N 3.186 118.964 115.700 0.129 0.000 2.439 74 S HA 0.085 4.553 4.470 -0.004 0.000 0.224 74 S C 0.501 175.137 174.600 0.059 0.000 1.029 74 S CA 0.700 58.961 58.200 0.100 0.000 0.946 74 S CB 0.116 63.374 63.200 0.097 0.000 0.797 74 S HN 0.848 nan 8.310 nan 0.000 0.504 75 E N -0.617 119.620 120.200 0.063 0.000 2.400 75 E HA 0.449 4.797 4.350 -0.004 0.000 0.285 75 E C -2.021 174.619 176.600 0.067 0.000 1.005 75 E CA -0.318 56.112 56.400 0.050 0.000 0.816 75 E CB 0.836 30.553 29.700 0.028 0.000 1.220 75 E HN 0.233 nan 8.360 nan 0.000 0.426 76 I N 4.114 124.722 120.570 0.063 0.000 2.493 76 I HA 0.420 4.588 4.170 -0.004 0.000 0.279 76 I C -0.394 175.761 176.117 0.063 0.000 1.045 76 I CA -1.007 60.337 61.300 0.075 0.000 1.106 76 I CB 1.182 39.228 38.000 0.077 0.000 1.216 76 I HN 0.473 nan 8.210 nan 0.000 0.459 77 I N 3.248 123.859 120.570 0.069 0.000 2.441 77 I HA 0.696 4.863 4.170 -0.004 0.000 0.295 77 I C -0.387 175.759 176.117 0.049 0.000 0.994 77 I CA -0.717 60.612 61.300 0.049 0.000 1.144 77 I CB 1.461 39.487 38.000 0.044 0.000 1.314 77 I HN 0.208 nan 8.210 nan 0.000 0.445 78 V N 3.552 123.468 119.914 0.004 0.000 2.370 78 V HA 0.470 4.588 4.120 -0.004 0.000 0.279 78 V C 0.207 176.235 176.094 -0.109 0.000 1.029 78 V CA -0.328 61.948 62.300 -0.040 0.000 0.870 78 V CB 0.906 32.695 31.823 -0.057 0.000 0.984 78 V HN 0.989 nan 8.190 nan 0.000 0.451 79 E N 3.899 123.955 120.200 -0.239 0.000 2.200 79 E HA 0.525 4.873 4.350 -0.004 0.000 0.283 79 E C 0.313 176.718 176.600 -0.325 0.000 1.015 79 E CA -0.090 56.093 56.400 -0.362 0.000 0.819 79 E CB 0.953 30.196 29.700 -0.761 0.000 1.081 79 E HN 0.775 nan 8.360 nan 0.000 0.397 80 K N 1.700 121.978 120.400 -0.203 0.000 2.237 80 K HA 0.456 4.773 4.320 -0.004 0.000 0.270 80 K C 1.133 177.646 176.600 -0.146 0.000 1.015 80 K CA 0.456 56.655 56.287 -0.147 0.000 0.949 80 K CB 0.252 32.694 32.500 -0.096 0.000 0.976 80 K HN 0.704 nan 8.250 nan 0.000 0.472 81 S N -0.234 115.402 115.700 -0.107 0.000 2.414 81 S HA 0.214 4.682 4.470 -0.004 0.000 0.227 81 S C 1.447 176.017 174.600 -0.050 0.000 1.022 81 S CA 1.607 59.763 58.200 -0.072 0.000 0.958 81 S CB -0.749 62.423 63.200 -0.047 0.000 0.797 81 S HN 1.369 nan 8.310 nan 0.000 0.493 88 Y N 0.242 120.486 120.300 -0.093 0.000 2.744 88 Y HA 0.712 5.260 4.550 -0.004 0.000 0.330 88 Y C -1.414 174.435 175.900 -0.085 0.000 1.263 88 Y CA -1.411 56.577 58.100 -0.185 0.000 1.065 88 Y CB 1.050 39.253 38.460 -0.427 0.000 1.306 88 Y HN 0.418 nan 8.280 nan 0.000 0.459 89 I N 1.581 122.313 120.570 0.270 0.000 2.418 89 I HA 0.640 4.808 4.170 -0.004 0.000 0.287 89 I C -0.410 175.851 176.117 0.240 0.000 1.008 89 I CA -1.026 60.404 61.300 0.217 0.000 1.104 89 I CB 1.642 39.746 38.000 0.174 0.000 1.264 89 I HN 0.817 nan 8.210 nan 0.000 0.438 90 K N 7.458 128.000 120.400 0.236 0.000 2.264 90 K HA 0.669 4.987 4.320 -0.004 0.000 0.277 90 K C -0.737 175.952 176.600 0.149 0.000 1.067 90 K CA -0.221 56.168 56.287 0.170 0.000 0.900 90 K CB 0.417 33.016 32.500 0.165 0.000 1.124 90 K HN 0.617 nan 8.250 nan 0.000 0.469 91 I N 2.481 123.159 120.570 0.180 0.000 2.336 91 I HA 0.256 4.424 4.170 -0.004 0.000 0.292 91 I C 0.082 176.344 176.117 0.241 0.000 0.991 91 I CA -0.683 60.728 61.300 0.184 0.000 1.227 91 I CB 2.166 40.259 38.000 0.155 0.000 1.366 91 I HN 0.557 nan 8.210 nan 0.000 0.466 92 T N 5.887 120.543 114.554 0.171 0.000 2.758 92 T HA 0.705 5.052 4.350 -0.004 0.000 0.285 92 T C -0.330 174.505 174.700 0.225 0.000 0.981 92 T CA -0.556 61.638 62.100 0.157 0.000 0.965 92 T CB 1.368 70.251 68.868 0.025 0.000 0.927 92 T HN 0.677 nan 8.240 nan 0.000 0.448 93 A N 3.302 126.319 122.820 0.328 0.000 2.422 93 A HA 0.636 4.954 4.320 -0.004 0.000 0.302 93 A C -0.170 177.649 177.584 0.391 0.000 1.041 93 A CA -0.870 51.376 52.037 0.349 0.000 0.708 93 A CB 1.057 20.270 19.000 0.357 0.000 1.257 93 A HN 0.779 nan 8.150 nan 0.000 0.414 94 E N 0.073 120.444 120.200 0.285 0.000 2.422 94 E HA 0.346 4.693 4.350 -0.004 0.000 0.260 94 E C -0.801 175.970 176.600 0.285 0.000 1.108 94 E CA 0.822 57.306 56.400 0.141 0.000 0.943 94 E CB 0.484 30.193 29.700 0.015 0.000 0.961 94 E HN 0.670 nan 8.360 nan 0.000 0.443 95 Y N -2.446 117.864 120.300 0.017 0.000 2.670 95 Y HA 0.528 5.077 4.550 -0.002 0.000 0.334 95 Y C -1.353 174.417 175.900 -0.217 0.000 1.185 95 Y CA -1.216 56.905 58.100 0.036 0.000 1.053 95 Y CB 0.885 39.436 38.460 0.152 0.000 1.298 95 Y HN 0.328 nan 8.280 nan 0.000 0.459 96 S N 0.095 115.429 115.700 -0.610 0.000 2.513 96 S HA 0.331 4.799 4.470 -0.004 0.000 0.299 96 S C 0.132 174.460 174.600 -0.454 0.000 1.087 96 S CA -0.810 56.956 58.200 -0.723 0.000 1.012 96 S CB 2.072 64.816 63.200 -0.760 0.000 1.044 96 S HN 0.850 nan 8.310 nan 0.000 0.485 97 E N 1.685 121.739 120.200 -0.244 0.000 2.209 97 E HA -0.179 4.169 4.350 -0.004 0.000 0.196 97 E C 1.985 178.612 176.600 0.045 0.000 0.993 97 E CA 1.508 57.925 56.400 0.028 0.000 0.819 97 E CB -0.109 29.596 29.700 0.007 0.000 0.745 97 E HN 0.820 nan 8.360 nan 0.000 0.477 98 S N -0.124 115.546 115.700 -0.050 0.000 2.419 98 S HA -0.180 4.287 4.470 -0.004 0.000 0.235 98 S C 1.777 176.531 174.600 0.258 0.000 1.019 98 S CA 0.794 59.037 58.200 0.072 0.000 0.982 98 S CB -0.773 62.461 63.200 0.056 0.000 0.789 98 S HN 0.348 nan 8.310 nan 0.000 0.490 99 F N 0.969 120.993 119.950 0.124 0.000 2.216 99 F HA -0.044 4.482 4.527 -0.002 0.000 0.300 99 F C 2.499 178.365 175.800 0.110 0.000 1.085 99 F CA 0.534 58.606 58.000 0.121 0.000 1.326 99 F CB -0.381 38.717 39.000 0.164 0.000 1.027 99 F HN 0.251 nan 8.300 nan 0.000 0.497 100 M N -0.738 119.044 119.600 0.302 0.000 2.476 100 M HA -0.035 4.443 4.480 -0.004 0.000 0.262 100 M C 1.588 177.980 176.300 0.153 0.000 1.079 100 M CA 0.831 56.249 55.300 0.196 0.000 1.104 100 M CB -0.590 32.105 32.600 0.158 0.000 1.409 100 M HN 0.058 nan 8.290 nan 0.000 0.467 101 V N -0.404 119.599 119.914 0.149 0.000 3.330 101 V HA 0.288 4.405 4.120 -0.004 0.000 0.309 101 V C 0.494 176.646 176.094 0.098 0.000 1.481 101 V CA -0.238 62.131 62.300 0.116 0.000 1.068 101 V CB 0.460 32.348 31.823 0.107 0.000 0.935 101 V HN 0.201 nan 8.190 nan 0.000 0.453 102 I N 1.223 121.847 120.570 0.090 0.000 2.754 102 I HA 0.128 4.296 4.170 -0.004 0.000 0.285 102 I C 0.099 176.193 176.117 -0.039 0.000 1.166 102 I CA 0.565 61.887 61.300 0.038 0.000 1.417 102 I CB 0.736 38.753 38.000 0.029 0.000 1.382 102 I HN 0.309 nan 8.210 nan 0.000 0.588 103 E N 8.235 128.398 120.200 -0.062 0.000 2.331 103 E HA 0.277 4.625 4.350 -0.004 0.000 0.243 103 E C -2.097 174.295 176.600 -0.346 0.000 0.925 103 E CA -1.382 54.933 56.400 -0.143 0.000 0.760 103 E CB 1.031 30.799 29.700 0.113 0.000 1.254 103 E HN 0.443 nan 8.360 nan 0.000 0.419 104 P HA 0.148 nan 4.420 nan 0.000 0.259 104 P C -0.040 176.921 177.300 -0.565 0.000 1.530 104 P CA -0.074 62.689 63.100 -0.561 0.000 1.022 104 P CB 0.053 31.424 31.700 -0.547 0.000 1.514 105 F N -1.224 118.371 119.950 -0.592 0.000 2.754 105 F HA 0.262 4.786 4.527 -0.004 0.000 0.297 105 F C 1.441 176.907 175.800 -0.557 0.000 1.122 105 F CA 0.521 58.080 58.000 -0.735 0.000 1.400 105 F CB -0.527 37.848 39.000 -1.041 0.000 1.117 105 F HN -0.149 nan 8.300 nan 0.000 0.587 106 F N -1.474 118.615 119.950 0.231 0.000 2.661 106 F HA 0.235 4.758 4.527 -0.005 0.000 0.306 106 F C 0.184 176.121 175.800 0.227 0.000 1.094 106 F CA -0.444 57.702 58.000 0.244 0.000 1.254 106 F CB 0.445 39.523 39.000 0.130 0.000 1.040 106 F HN -0.245 nan 8.300 nan 0.000 0.562 107 D N 0.840 121.358 120.400 0.196 0.000 2.620 107 D HA 0.102 4.740 4.640 -0.004 0.000 0.252 107 D C 0.736 176.932 176.300 -0.174 0.000 1.207 107 D CA -0.046 53.965 54.000 0.019 0.000 0.884 107 D CB 2.414 43.237 40.800 0.037 0.000 1.262 107 D HN -0.016 nan 8.370 nan 0.000 0.552 108 V N 4.640 124.254 119.914 -0.500 0.000 2.332 108 V HA -0.254 3.863 4.120 -0.004 0.000 0.248 108 V C 2.166 178.148 176.094 -0.187 0.000 1.055 108 V CA 2.878 64.770 62.300 -0.679 0.000 1.038 108 V CB -0.352 30.967 31.823 -0.840 0.000 0.651 108 V HN 0.701 nan 8.190 nan 0.000 0.450 109 A N -0.462 122.285 122.820 -0.122 0.000 1.902 109 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 109 A C 2.143 179.716 177.584 -0.018 0.000 1.181 109 A CA 2.066 54.074 52.037 -0.050 0.000 0.623 109 A CB -0.519 18.455 19.000 -0.044 0.000 0.818 109 A HN 0.588 nan 8.150 nan 0.000 0.443 110 L N -2.303 118.913 121.223 -0.010 0.000 2.109 110 L HA -0.085 4.252 4.340 -0.004 0.000 0.207 110 L C 2.483 179.392 176.870 0.064 0.000 1.086 110 L CA 1.133 55.971 54.840 -0.003 0.000 0.760 110 L CB -0.584 41.453 42.059 -0.037 0.000 0.910 110 L HN 0.450 nan 8.230 nan 0.000 0.437 111 F N 0.638 120.548 119.950 -0.067 0.000 2.075 111 F HA -0.175 4.349 4.527 -0.005 0.000 0.297 111 F C 2.375 178.253 175.800 0.130 0.000 1.113 111 F CA 1.263 59.292 58.000 0.049 0.000 1.218 111 F CB -0.521 38.575 39.000 0.159 0.000 0.984 111 F HN -0.291 nan 8.300 nan 0.000 0.472 112 V N -0.430 119.505 119.914 0.035 0.000 2.282 112 V HA -0.367 3.750 4.120 -0.004 0.000 0.249 112 V C 2.600 178.602 176.094 -0.154 0.000 1.057 112 V CA 2.383 64.615 62.300 -0.114 0.000 1.032 112 V CB -0.937 30.870 31.823 -0.028 0.000 0.645 112 V HN 0.397 nan 8.190 nan 0.000 0.447 113 S N -0.971 114.693 115.700 -0.060 0.000 2.382 113 S HA -0.192 4.276 4.470 -0.004 0.000 0.228 113 S C 1.699 176.294 174.600 -0.009 0.000 1.027 113 S CA 1.853 60.030 58.200 -0.038 0.000 0.991 113 S CB -0.410 62.778 63.200 -0.020 0.000 0.823 113 S HN 0.650 nan 8.310 nan 0.000 0.469 114 F N 2.115 121.961 119.950 -0.175 0.000 2.206 114 F HA 0.062 4.586 4.527 -0.004 0.000 0.298 114 F C 1.688 177.372 175.800 -0.193 0.000 1.090 114 F CA 0.973 58.875 58.000 -0.164 0.000 1.323 114 F CB -0.349 38.539 39.000 -0.185 0.000 1.028 114 F HN 0.086 nan 8.300 nan 0.000 0.492 115 L N 0.040 121.038 121.223 -0.375 0.000 2.046 115 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 115 L C 2.668 179.364 176.870 -0.290 0.000 1.077 115 L CA 1.666 56.255 54.840 -0.419 0.000 0.747 115 L CB -0.764 40.940 42.059 -0.593 0.000 0.896 115 L HN 0.087 nan 8.230 nan 0.000 0.432 116 R N 0.374 120.716 120.500 -0.264 0.000 2.091 116 R HA -0.156 4.182 4.340 -0.004 0.000 0.238 116 R C 2.241 178.463 176.300 -0.130 0.000 1.136 116 R CA 1.621 57.631 56.100 -0.151 0.000 0.959 116 R CB -0.476 29.760 30.300 -0.106 0.000 0.856 116 R HN 0.378 nan 8.270 nan 0.000 0.437 117 G N 0.610 109.301 108.800 -0.182 0.000 2.402 117 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.216 117 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.216 117 G C 1.439 176.011 174.900 -0.547 0.000 1.162 117 G CA 0.546 45.453 45.100 -0.322 0.000 0.777 117 G HN 0.237 nan 8.290 nan 0.000 0.539 118 L N -0.845 120.121 121.223 -0.428 0.000 2.042 118 L HA -0.053 4.284 4.340 -0.004 0.000 0.210 118 L C 2.555 179.319 176.870 -0.176 0.000 1.076 118 L CA 1.345 55.997 54.840 -0.314 0.000 0.749 118 L CB -0.362 41.531 42.059 -0.276 0.000 0.893 118 L HN 0.290 nan 8.230 nan 0.000 0.432 119 F N -0.084 119.749 119.950 -0.194 0.000 2.187 119 F HA -0.131 4.393 4.527 -0.004 0.000 0.295 119 F C 2.230 177.948 175.800 -0.137 0.000 1.091 119 F CA 1.082 59.038 58.000 -0.073 0.000 1.308 119 F CB 0.023 39.075 39.000 0.086 0.000 1.030 119 F HN -0.151 nan 8.300 nan 0.000 0.487 120 L N 0.013 121.104 121.223 -0.219 0.000 1.990 120 L HA -0.291 4.047 4.340 -0.004 0.000 0.213 120 L C 2.765 179.384 176.870 -0.418 0.000 1.072 120 L CA 2.001 56.651 54.840 -0.317 0.000 0.755 120 L CB -0.850 41.025 42.059 -0.307 0.000 0.889 120 L HN 0.340 nan 8.230 nan 0.000 0.432 121 S N -1.646 113.698 115.700 -0.593 0.000 2.425 121 S HA 0.007 4.474 4.470 -0.004 0.000 0.225 121 S C 1.544 176.032 174.600 -0.187 0.000 1.024 121 S CA 0.685 58.647 58.200 -0.396 0.000 0.951 121 S CB 0.124 63.022 63.200 -0.504 0.000 0.796 121 S HN 0.404 nan 8.310 nan 0.000 0.498 122 G N 0.210 108.876 108.800 -0.223 0.000 3.651 122 G HA2 0.544 4.502 3.960 -0.004 0.000 0.267 122 G HA3 0.544 4.502 3.960 -0.004 0.000 0.267 122 G C 0.271 175.063 174.900 -0.180 0.000 1.009 122 G CA 0.059 45.079 45.100 -0.133 0.000 0.866 122 G HN 0.698 nan 8.290 nan 0.000 0.488 123 G N 0.415 108.996 108.800 -0.365 0.000 2.412 123 G HA2 0.573 4.530 3.960 -0.004 0.000 0.318 123 G HA3 0.573 4.530 3.960 -0.004 0.000 0.318 123 G C -0.210 174.339 174.900 -0.585 0.000 1.146 123 G CA 0.216 45.019 45.100 -0.496 0.000 0.882 123 G HN 0.904 nan 8.290 nan 0.000 0.501 124 S N 0.008 115.564 115.700 -0.239 0.000 2.596 124 S HA 0.775 5.243 4.470 -0.004 0.000 0.270 124 S C -0.865 173.843 174.600 0.180 0.000 1.155 124 S CA -0.868 57.287 58.200 -0.076 0.000 0.827 124 S CB 2.014 65.174 63.200 -0.066 0.000 1.130 124 S HN 0.823 nan 8.310 nan 0.000 0.467 125 M N 1.830 121.569 119.600 0.230 0.000 2.371 125 M HA 0.422 4.900 4.480 -0.004 0.000 0.287 125 M C -1.288 175.116 176.300 0.173 0.000 1.149 125 M CA -0.181 55.277 55.300 0.263 0.000 0.929 125 M CB 2.386 35.224 32.600 0.397 0.000 1.683 125 M HN 0.906 nan 8.290 nan 0.000 0.470 126 T N 2.735 117.347 114.554 0.097 0.000 2.918 126 T HA 0.122 4.470 4.350 -0.004 0.000 0.302 126 T C 0.238 174.843 174.700 -0.159 0.000 1.045 126 T CA -0.246 61.880 62.100 0.043 0.000 1.114 126 T CB 0.272 69.230 68.868 0.150 0.000 0.965 126 T HN 0.612 nan 8.240 nan 0.000 0.540 127 N N 3.852 122.383 118.700 -0.282 0.000 2.374 127 N HA -0.037 4.700 4.740 -0.004 0.000 0.269 127 N C -1.285 173.963 175.510 -0.437 0.000 1.310 127 N CA -1.510 51.105 53.050 -0.727 0.000 0.877 127 N CB 0.949 39.261 38.487 -0.292 0.000 1.096 127 N HN 0.323 nan 8.380 nan 0.000 0.484 128 P HA -0.050 nan 4.420 nan 0.000 0.229 128 P C 0.830 178.090 177.300 -0.066 0.000 1.160 128 P CA 0.556 63.592 63.100 -0.106 0.000 0.777 128 P CB 0.448 32.118 31.700 -0.051 0.000 0.814 129 R N -0.471 119.870 120.500 -0.266 0.000 2.120 129 R HA -0.094 4.244 4.340 -0.004 0.000 0.234 129 R C 2.273 178.379 176.300 -0.323 0.000 1.123 129 R CA 1.315 57.221 56.100 -0.324 0.000 0.975 129 R CB -1.602 28.395 30.300 -0.504 0.000 0.866 129 R HN 0.449 nan 8.270 nan 0.000 0.446 130 Y N -1.815 118.445 120.300 -0.066 0.000 2.389 130 Y HA 0.072 4.619 4.550 -0.004 0.000 0.292 130 Y C 0.589 176.476 175.900 -0.021 0.000 1.117 130 Y CA 0.347 58.420 58.100 -0.045 0.000 1.195 130 Y CB 0.328 38.769 38.460 -0.033 0.000 1.076 130 Y HN 0.129 nan 8.280 nan 0.000 0.548 131 H N -1.931 117.105 119.070 -0.056 0.000 3.139 131 H HA 0.222 4.776 4.556 -0.004 0.000 0.325 131 H C -2.113 173.208 175.328 -0.011 0.000 1.146 131 H CA -1.417 54.566 56.048 -0.109 0.000 1.351 131 H CB 0.178 29.951 29.762 0.019 0.000 2.005 131 H HN -0.164 nan 8.280 nan 0.000 0.517 132 Y N 4.292 124.309 120.300 -0.471 0.000 2.477 132 Y HA 0.398 4.946 4.550 -0.004 0.000 0.349 132 Y C 0.066 175.743 175.900 -0.372 0.000 0.977 132 Y CA -0.284 57.615 58.100 -0.335 0.000 1.214 132 Y CB 0.033 38.356 38.460 -0.229 0.000 1.124 132 Y HN 0.652 nan 8.280 nan 0.000 0.521 133 H N 3.193 122.201 119.070 -0.103 0.000 3.188 133 H HA 0.527 5.080 4.556 -0.004 0.000 0.325 133 H C -2.139 173.238 175.328 0.081 0.000 1.033 133 H CA -0.703 55.358 56.048 0.022 0.000 1.443 133 H CB 1.027 30.892 29.762 0.172 0.000 1.968 133 H HN 0.703 nan 8.280 nan 0.000 0.449 134 L N 5.686 127.090 121.223 0.302 0.000 2.409 134 L HA 0.471 4.808 4.340 -0.004 0.000 0.272 134 L C -1.297 175.732 176.870 0.265 0.000 0.980 134 L CA -0.291 54.694 54.840 0.241 0.000 0.826 134 L CB 1.531 43.579 42.059 -0.017 0.000 1.268 134 L HN 0.813 nan 8.230 nan 0.000 0.407 135 E N 5.092 125.476 120.200 0.306 0.000 2.369 135 E HA 0.647 4.994 4.350 -0.004 0.000 0.270 135 E C -1.546 175.140 176.600 0.142 0.000 0.909 135 E CA -0.978 55.571 56.400 0.248 0.000 0.775 135 E CB 2.768 32.666 29.700 0.330 0.000 1.270 135 E HN 0.565 nan 8.360 nan 0.000 0.445 136 I N 1.927 122.560 120.570 0.105 0.000 2.468 136 I HA 0.217 4.384 4.170 -0.004 0.000 0.285 136 I C -0.675 175.477 176.117 0.058 0.000 1.039 136 I CA -1.042 60.296 61.300 0.063 0.000 1.074 136 I CB 1.829 39.878 38.000 0.082 0.000 1.228 136 I HN 0.617 nan 8.210 nan 0.000 0.436 137 N N 6.161 124.880 118.700 0.031 0.000 2.414 137 N HA 0.228 4.966 4.740 -0.004 0.000 0.268 137 N C -1.235 174.322 175.510 0.079 0.000 1.286 137 N CA 0.312 53.394 53.050 0.053 0.000 0.896 137 N CB 0.371 38.877 38.487 0.031 0.000 1.093 137 N HN 0.444 nan 8.380 nan 0.000 0.480 138 L N 5.464 126.756 121.223 0.115 0.000 2.661 138 L HA 0.329 4.666 4.340 -0.004 0.000 0.263 138 L C -0.917 176.054 176.870 0.169 0.000 0.956 138 L CA -0.502 54.425 54.840 0.144 0.000 0.918 138 L CB 0.744 42.881 42.059 0.131 0.000 1.280 138 L HN 0.587 nan 8.230 nan 0.000 0.416 139 F N 2.450 122.438 119.950 0.064 0.000 2.262 139 F HA 0.290 4.814 4.527 -0.004 0.000 0.292 139 F C 1.176 177.011 175.800 0.059 0.000 1.081 139 F CA 0.489 58.520 58.000 0.051 0.000 1.355 139 F CB 0.350 39.373 39.000 0.038 0.000 1.069 139 F HN 0.638 nan 8.300 nan 0.000 0.506 140 E N 1.383 121.686 120.200 0.172 0.000 2.351 140 E HA -0.052 4.296 4.350 -0.004 0.000 0.266 140 E C 0.882 177.476 176.600 -0.010 0.000 1.031 140 E CA 0.002 56.461 56.400 0.099 0.000 0.911 140 E CB 0.775 30.587 29.700 0.188 0.000 0.986 140 E HN 0.461 nan 8.360 nan 0.000 0.446 141 E N 3.567 123.717 120.200 -0.084 0.000 2.077 141 E HA -0.213 4.134 4.350 -0.004 0.000 0.193 141 E C 1.461 178.045 176.600 -0.026 0.000 0.989 141 E CA 0.943 57.298 56.400 -0.075 0.000 0.800 141 E CB 0.136 29.778 29.700 -0.096 0.000 0.746 141 E HN 0.627 nan 8.360 nan 0.000 0.452 142 E N 0.043 120.240 120.200 -0.006 0.000 2.049 142 E HA -0.195 4.153 4.350 -0.004 0.000 0.198 142 E C 2.108 178.688 176.600 -0.033 0.000 1.007 142 E CA 1.661 58.050 56.400 -0.017 0.000 0.809 142 E CB 0.015 29.718 29.700 0.006 0.000 0.749 142 E HN 0.196 nan 8.360 nan 0.000 0.450 143 T N 1.503 116.088 114.554 0.052 0.000 2.746 143 T HA -0.157 4.191 4.350 -0.004 0.000 0.267 143 T C 1.758 176.536 174.700 0.131 0.000 1.039 143 T CA 0.657 62.839 62.100 0.137 0.000 1.142 143 T CB -0.231 68.826 68.868 0.315 0.000 0.866 143 T HN 0.022 nan 8.240 nan 0.000 0.444 144 L N 1.418 122.704 121.223 0.105 0.000 2.012 144 L HA -0.027 4.310 4.340 -0.004 0.000 0.210 144 L C 2.643 179.541 176.870 0.047 0.000 1.073 144 L CA 1.916 56.812 54.840 0.094 0.000 0.748 144 L CB -1.274 40.808 42.059 0.038 0.000 0.891 144 L HN 0.264 nan 8.230 nan 0.000 0.431 145 A N -1.305 121.504 122.820 -0.019 0.000 1.929 145 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 145 A C 2.278 179.795 177.584 -0.112 0.000 1.176 145 A CA 1.447 53.455 52.037 -0.049 0.000 0.628 145 A CB -0.650 18.314 19.000 -0.060 0.000 0.816 145 A HN 0.441 nan 8.150 nan 0.000 0.444 146 L N -0.555 120.519 121.223 -0.249 0.000 2.083 146 L HA -0.151 4.187 4.340 -0.004 0.000 0.209 146 L C 2.722 179.388 176.870 -0.341 0.000 1.083 146 L CA 1.721 56.243 54.840 -0.531 0.000 0.752 146 L CB -0.711 40.590 42.059 -1.264 0.000 0.899 146 L HN 0.349 nan 8.230 nan 0.000 0.433 147 T N -0.928 113.636 114.554 0.018 0.000 2.821 147 T HA -0.130 4.218 4.350 -0.004 0.000 0.267 147 T C 2.008 176.923 174.700 0.358 0.000 1.046 147 T CA 1.004 63.399 62.100 0.491 0.000 1.139 147 T CB -0.121 69.147 68.868 0.667 0.000 0.871 147 T HN 0.284 nan 8.240 nan 0.000 0.454 148 R N 1.022 121.630 120.500 0.179 0.000 2.073 148 R HA 0.001 4.338 4.340 -0.004 0.000 0.234 148 R C 2.586 178.923 176.300 0.062 0.000 1.134 148 R CA 1.197 57.376 56.100 0.132 0.000 0.952 148 R CB -0.205 30.137 30.300 0.071 0.000 0.850 148 R HN 0.297 nan 8.270 nan 0.000 0.433 149 K N 0.422 120.806 120.400 -0.027 0.000 2.032 149 K HA -0.139 4.179 4.320 -0.004 0.000 0.209 149 K C 2.124 178.621 176.600 -0.173 0.000 1.048 149 K CA 1.866 58.093 56.287 -0.099 0.000 0.927 149 K CB -0.036 32.382 32.500 -0.137 0.000 0.712 149 K HN 0.021 nan 8.250 nan 0.000 0.441 150 S N 0.905 116.457 115.700 -0.247 0.000 2.402 150 S HA -0.028 4.440 4.470 -0.004 0.000 0.229 150 S C 1.823 176.343 174.600 -0.135 0.000 1.021 150 S CA 0.735 58.604 58.200 -0.552 0.000 0.974 150 S CB -0.096 62.448 63.200 -1.093 0.000 0.800 150 S HN 0.233 nan 8.310 nan 0.000 0.484 151 L N 0.952 122.350 121.223 0.292 0.000 2.017 151 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 151 L C 2.521 179.581 176.870 0.317 0.000 1.073 151 L CA 1.283 56.455 54.840 0.554 0.000 0.745 151 L CB -0.403 41.956 42.059 0.500 0.000 0.894 151 L HN 0.188 nan 8.230 nan 0.000 0.432 152 K N 0.495 120.972 120.400 0.129 0.000 1.984 152 K HA -0.181 4.136 4.320 -0.004 0.000 0.209 152 K C 1.629 178.227 176.600 -0.003 0.000 1.046 152 K CA 1.803 58.130 56.287 0.066 0.000 0.934 152 K CB -0.512 31.996 32.500 0.014 0.000 0.717 152 K HN 0.085 nan 8.250 nan 0.000 0.438 153 D N -0.364 119.950 120.400 -0.144 0.000 2.230 153 D HA -0.207 4.430 4.640 -0.004 0.000 0.189 153 D C 1.754 177.906 176.300 -0.247 0.000 1.006 153 D CA 1.793 55.619 54.000 -0.291 0.000 0.853 153 D CB -0.349 40.092 40.800 -0.599 0.000 0.959 153 D HN 0.236 nan 8.370 nan 0.000 0.449 154 F N -1.678 118.171 119.950 -0.168 0.000 2.335 154 F HA 0.130 4.654 4.527 -0.004 0.000 0.296 154 F C 1.754 177.226 175.800 -0.548 0.000 1.091 154 F CA 0.418 58.155 58.000 -0.439 0.000 1.399 154 F CB -0.276 38.292 39.000 -0.721 0.000 1.067 154 F HN -0.063 nan 8.300 nan 0.000 0.520 155 F N -1.324 118.784 119.950 0.263 0.000 2.706 155 F HA 0.230 4.755 4.527 -0.004 0.000 0.313 155 F C 0.951 176.820 175.800 0.114 0.000 1.096 155 F CA -0.361 57.751 58.000 0.186 0.000 1.219 155 F CB -0.423 38.705 39.000 0.213 0.000 1.051 155 F HN -0.115 nan 8.300 nan 0.000 0.568 156 N N 1.234 120.060 118.700 0.210 0.000 2.741 156 N HA -0.240 4.497 4.740 -0.004 0.000 0.251 156 N C -0.435 175.155 175.510 0.133 0.000 1.112 156 N CA 0.360 53.488 53.050 0.129 0.000 0.750 156 N CB -1.463 37.083 38.487 0.098 0.000 1.119 156 N HN 0.318 nan 8.380 nan 0.000 0.561 157 I N 1.084 121.771 120.570 0.196 0.000 2.352 157 I HA 0.114 4.282 4.170 -0.004 0.000 0.290 157 I C 0.107 176.281 176.117 0.095 0.000 1.036 157 I CA -0.531 60.859 61.300 0.150 0.000 1.336 157 I CB 0.638 38.769 38.000 0.218 0.000 1.407 157 I HN 0.077 nan 8.210 nan 0.000 0.497 158 N N 7.068 125.788 118.700 0.033 0.000 2.415 158 N HA 0.361 5.099 4.740 -0.004 0.000 0.246 158 N C -0.404 175.093 175.510 -0.023 0.000 1.078 158 N CA -0.162 52.893 53.050 0.007 0.000 0.942 158 N CB 1.565 40.043 38.487 -0.015 0.000 1.140 158 N HN 0.579 nan 8.380 nan 0.000 0.501 159 A N 1.420 124.246 122.820 0.011 0.000 2.312 159 A HA 0.802 5.120 4.320 -0.004 0.000 0.326 159 A C 0.616 178.211 177.584 0.019 0.000 1.172 159 A CA -0.563 51.471 52.037 -0.003 0.000 0.821 159 A CB 1.012 20.046 19.000 0.056 0.000 1.166 159 A HN 0.550 nan 8.150 nan 0.000 0.493 160 G N -0.500 108.320 108.800 0.033 0.000 2.820 160 G HA2 0.586 4.543 3.960 -0.004 0.000 0.291 160 G HA3 0.586 4.543 3.960 -0.004 0.000 0.291 160 G C -0.982 174.002 174.900 0.140 0.000 1.323 160 G CA -0.431 44.735 45.100 0.109 0.000 1.055 160 G HN 0.866 nan 8.290 nan 0.000 0.520 161 I N 0.533 121.171 120.570 0.114 0.000 2.447 161 I HA 0.408 4.576 4.170 -0.004 0.000 0.287 161 I C -0.212 175.920 176.117 0.025 0.000 1.023 161 I CA -0.696 60.644 61.300 0.067 0.000 1.083 161 I CB 0.974 38.989 38.000 0.024 0.000 1.245 161 I HN 0.426 nan 8.210 nan 0.000 0.434 162 I N 4.003 124.565 120.570 -0.013 0.000 2.331 162 I HA 0.446 4.613 4.170 -0.004 0.000 0.292 162 I C 0.310 176.401 176.117 -0.042 0.000 0.998 162 I CA -0.300 60.948 61.300 -0.087 0.000 1.267 162 I CB 1.016 38.917 38.000 -0.165 0.000 1.386 162 I HN 0.642 nan 8.210 nan 0.000 0.476 163 E N 6.372 126.547 120.200 -0.042 0.000 2.191 163 E HA 0.570 4.917 4.350 -0.004 0.000 0.263 163 E C -1.646 174.943 176.600 -0.018 0.000 0.881 163 E CA -0.756 55.629 56.400 -0.026 0.000 0.757 163 E CB 2.121 31.804 29.700 -0.029 0.000 1.147 163 E HN 0.362 nan 8.360 nan 0.000 0.414 164 L N 4.327 125.550 121.223 -0.000 0.000 2.661 164 L HA 0.393 4.731 4.340 -0.004 0.000 0.263 164 L C -1.075 175.810 176.870 0.025 0.000 0.956 164 L CA 0.022 54.865 54.840 0.004 0.000 0.918 164 L CB 1.083 43.137 42.059 -0.008 0.000 1.280 164 L HN 0.607 nan 8.230 nan 0.000 0.416 165 R N 4.027 124.543 120.500 0.027 0.000 3.152 165 R HA -0.191 4.147 4.340 -0.004 0.000 0.252 165 R C 0.917 177.257 176.300 0.067 0.000 0.930 165 R CA 1.075 57.197 56.100 0.037 0.000 0.642 165 R CB -2.083 28.233 30.300 0.027 0.000 1.205 165 R HN 1.340 nan 8.270 nan 0.000 0.452 166 N N -1.934 116.820 118.700 0.091 0.000 2.693 166 N HA -0.269 4.468 4.740 -0.004 0.000 0.249 166 N C 0.156 175.821 175.510 0.258 0.000 1.119 166 N CA 1.951 55.103 53.050 0.171 0.000 0.717 166 N CB -1.632 36.934 38.487 0.131 0.000 1.071 166 N HN 0.930 nan 8.380 nan 0.000 0.555 167 T N -4.230 110.435 114.554 0.185 0.000 2.924 167 T HA 0.778 5.125 4.350 -0.004 0.000 0.291 167 T C -0.441 174.336 174.700 0.129 0.000 1.045 167 T CA -0.775 61.456 62.100 0.220 0.000 1.015 167 T CB 2.090 71.032 68.868 0.124 0.000 1.103 167 T HN 0.565 nan 8.240 nan 0.000 0.496 168 R N 1.140 121.716 120.500 0.127 0.000 2.574 168 R HA 0.522 4.860 4.340 -0.004 0.000 0.288 168 R C -0.951 175.380 176.300 0.053 0.000 1.004 168 R CA -1.007 55.106 56.100 0.022 0.000 0.895 168 R CB 1.865 32.102 30.300 -0.104 0.000 1.191 168 R HN 0.585 nan 8.270 nan 0.000 0.444 169 K N 3.059 123.483 120.400 0.040 0.000 2.316 169 K HA 0.341 4.659 4.320 -0.004 0.000 0.251 169 K C -0.792 175.857 176.600 0.082 0.000 0.934 169 K CA -1.116 55.211 56.287 0.066 0.000 0.802 169 K CB 2.538 35.079 32.500 0.070 0.000 1.171 169 K HN 0.277 nan 8.250 nan 0.000 0.426 170 L N 2.609 123.893 121.223 0.101 0.000 2.380 170 L HA 0.244 4.582 4.340 -0.004 0.000 0.273 170 L C -1.046 175.919 176.870 0.157 0.000 1.138 170 L CA -0.046 54.864 54.840 0.116 0.000 0.832 170 L CB 0.136 42.260 42.059 0.109 0.000 1.124 170 L HN 0.544 nan 8.230 nan 0.000 0.454 171 Y N 5.645 125.928 120.300 -0.028 0.000 2.406 171 Y HA 0.679 5.226 4.550 -0.004 0.000 0.340 171 Y C -1.219 174.621 175.900 -0.100 0.000 0.975 171 Y CA -1.451 56.608 58.100 -0.068 0.000 1.056 171 Y CB 1.274 39.687 38.460 -0.078 0.000 1.210 171 Y HN 0.491 nan 8.280 nan 0.000 0.448 172 I N 6.879 127.131 120.570 -0.530 0.000 2.498 172 I HA 0.391 4.559 4.170 -0.004 0.000 0.290 172 I C 0.186 175.872 176.117 -0.719 0.000 1.032 172 I CA -0.653 60.300 61.300 -0.578 0.000 1.073 172 I CB 2.433 40.208 38.000 -0.376 0.000 1.251 172 I HN 0.702 nan 8.210 nan 0.000 0.426 173 K N 2.582 122.600 120.400 -0.638 0.000 2.424 173 K HA 0.127 4.444 4.320 -0.004 0.000 0.198 173 K C 0.781 177.249 176.600 -0.220 0.000 1.190 173 K CA 0.296 56.292 56.287 -0.484 0.000 0.935 173 K CB 0.742 32.974 32.500 -0.447 0.000 1.087 173 K HN 0.580 nan 8.250 nan 0.000 0.524 174 S N 1.180 116.749 115.700 -0.218 0.000 2.489 174 S HA 0.101 4.568 4.470 -0.004 0.000 0.277 174 S C 1.095 175.541 174.600 -0.256 0.000 1.230 174 S CA -0.571 57.524 58.200 -0.175 0.000 1.053 174 S CB 0.915 64.034 63.200 -0.135 0.000 0.955 174 S HN 0.269 nan 8.310 nan 0.000 0.488 175 I N 5.676 125.983 120.570 -0.438 0.000 2.315 175 I HA 0.021 4.189 4.170 -0.004 0.000 0.248 175 I C 2.531 178.459 176.117 -0.315 0.000 1.117 175 I CA 2.292 63.249 61.300 -0.572 0.000 1.404 175 I CB -0.961 36.357 38.000 -1.138 0.000 1.071 175 I HN 0.862 nan 8.210 nan 0.000 0.419 176 K N -0.326 119.934 120.400 -0.234 0.000 2.097 176 K HA -0.199 4.119 4.320 -0.004 0.000 0.206 176 K C 1.862 178.402 176.600 -0.100 0.000 1.049 176 K CA 2.046 58.252 56.287 -0.135 0.000 0.933 176 K CB -1.308 31.137 32.500 -0.091 0.000 0.717 176 K HN 0.474 nan 8.250 nan 0.000 0.442 177 D N 0.248 120.584 120.400 -0.108 0.000 2.097 177 D HA -0.030 4.608 4.640 -0.004 0.000 0.197 177 D C 1.911 178.161 176.300 -0.083 0.000 0.984 177 D CA 1.108 55.062 54.000 -0.077 0.000 0.826 177 D CB -0.136 40.606 40.800 -0.097 0.000 0.973 177 D HN 0.496 nan 8.370 nan 0.000 0.460 178 I N 0.548 121.035 120.570 -0.138 0.000 2.179 178 I HA -0.249 3.919 4.170 -0.004 0.000 0.242 178 I C 2.486 178.568 176.117 -0.058 0.000 1.088 178 I CA 0.648 61.874 61.300 -0.125 0.000 1.357 178 I CB -0.148 37.768 38.000 -0.141 0.000 1.051 178 I HN -0.000 nan 8.210 nan 0.000 0.409 179 L N -0.054 121.119 121.223 -0.084 0.000 2.013 179 L HA -0.256 4.082 4.340 -0.004 0.000 0.212 179 L C 2.615 179.447 176.870 -0.062 0.000 1.073 179 L CA 1.355 56.154 54.840 -0.067 0.000 0.753 179 L CB -0.521 41.492 42.059 -0.076 0.000 0.890 179 L HN 0.101 nan 8.230 nan 0.000 0.432 180 V N -0.592 119.288 119.914 -0.055 0.000 2.295 180 V HA -0.342 3.776 4.120 -0.004 0.000 0.246 180 V C 2.173 178.154 176.094 -0.188 0.000 1.049 180 V CA 2.082 64.335 62.300 -0.078 0.000 1.024 180 V CB -0.599 31.213 31.823 -0.018 0.000 0.648 180 V HN 0.363 nan 8.190 nan 0.000 0.447 181 F N 0.241 120.000 119.950 -0.318 0.000 2.095 181 F HA -0.202 4.323 4.527 -0.004 0.000 0.298 181 F C 2.090 177.664 175.800 -0.376 0.000 1.104 181 F CA 1.806 59.565 58.000 -0.402 0.000 1.232 181 F CB -0.154 38.659 39.000 -0.311 0.000 0.987 181 F HN 0.021 nan 8.300 nan 0.000 0.475 182 L N 0.027 121.201 121.223 -0.081 0.000 2.093 182 L HA -0.195 4.142 4.340 -0.004 0.000 0.208 182 L C 2.454 179.189 176.870 -0.226 0.000 1.085 182 L CA 1.761 56.492 54.840 -0.181 0.000 0.755 182 L CB -0.815 41.185 42.059 -0.098 0.000 0.904 182 L HN 0.278 nan 8.230 nan 0.000 0.435 183 E N 0.507 120.594 120.200 -0.189 0.000 2.106 183 E HA -0.215 4.133 4.350 -0.004 0.000 0.192 183 E C 2.205 178.679 176.600 -0.209 0.000 0.984 183 E CA 1.096 57.399 56.400 -0.161 0.000 0.806 183 E CB 0.065 29.699 29.700 -0.109 0.000 0.750 183 E HN 0.449 nan 8.360 nan 0.000 0.458 184 A N 1.527 124.147 122.820 -0.333 0.000 1.929 184 A HA -0.088 4.230 4.320 -0.004 0.000 0.216 184 A C 2.199 179.580 177.584 -0.338 0.000 1.176 184 A CA 1.166 52.996 52.037 -0.346 0.000 0.628 184 A CB -0.697 17.912 19.000 -0.652 0.000 0.816 184 A HN 0.545 nan 8.150 nan 0.000 0.444 185 I N -4.736 115.556 120.570 -0.464 0.000 3.428 185 I HA 0.372 4.540 4.170 -0.004 0.000 0.286 185 I C 1.170 177.150 176.117 -0.228 0.000 1.287 185 I CA 1.029 62.098 61.300 -0.384 0.000 1.396 185 I CB 0.031 37.723 38.000 -0.514 0.000 1.062 185 I HN 0.350 nan 8.210 nan 0.000 0.471 186 G N 1.043 109.726 108.800 -0.196 0.000 2.227 186 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.168 186 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.168 186 G C 0.042 174.876 174.900 -0.110 0.000 1.006 186 G CA -0.078 44.945 45.100 -0.129 0.000 0.684 186 G HN 0.190 nan 8.290 nan 0.000 0.489 187 V N 1.568 121.407 119.914 -0.126 0.000 2.521 187 V HA 0.353 4.471 4.120 -0.004 0.000 0.286 187 V C 1.221 177.267 176.094 -0.080 0.000 1.034 187 V CA 1.041 63.283 62.300 -0.098 0.000 1.045 187 V CB 1.176 32.937 31.823 -0.103 0.000 0.974 187 V HN 0.362 nan 8.190 nan 0.000 0.480 188 Q N 3.083 122.843 119.800 -0.066 0.000 2.389 188 Q HA 0.123 4.461 4.340 -0.004 0.000 0.201 188 Q C 1.978 177.950 176.000 -0.046 0.000 0.956 188 Q CA 0.765 56.536 55.803 -0.053 0.000 0.871 188 Q CB -0.094 28.614 28.738 -0.049 0.000 0.990 188 Q HN 0.891 nan 8.270 nan 0.000 0.554 189 R N 1.441 121.912 120.500 -0.049 0.000 4.886 189 R HA 0.378 4.715 4.340 -0.004 0.000 0.181 189 R C 1.017 177.291 176.300 -0.044 0.000 1.989 189 R CA 0.984 57.057 56.100 -0.044 0.000 1.623 189 R CB -2.018 28.252 30.300 -0.050 0.000 1.383 189 R HN 0.424 nan 8.270 nan 0.000 0.847 190 K N -0.135 120.246 120.400 -0.032 0.000 2.414 190 K HA 0.547 4.864 4.320 -0.004 0.000 0.204 190 K C 2.011 178.610 176.600 -0.001 0.000 1.026 190 K CA 0.652 56.934 56.287 -0.009 0.000 1.108 190 K CB -0.455 32.037 32.500 -0.014 0.000 0.855 190 K HN 0.863 nan 8.250 nan 0.000 0.517 191 L N 0.284 121.502 121.223 -0.008 0.000 2.349 191 L HA 0.220 4.557 4.340 -0.004 0.000 0.220 191 L C 1.925 178.800 176.870 0.008 0.000 1.130 191 L CA 2.040 56.878 54.840 -0.004 0.000 0.791 191 L CB -2.126 39.928 42.059 -0.008 0.000 0.918 191 L HN 0.754 nan 8.230 nan 0.000 0.444 192 E N 0.604 120.816 120.200 0.020 0.000 1.943 192 E HA 0.435 4.783 4.350 -0.004 0.000 0.254 192 E C 0.345 176.974 176.600 0.048 0.000 1.239 192 E CA 1.031 57.458 56.400 0.045 0.000 1.027 192 E CB -1.701 28.048 29.700 0.082 0.000 1.087 192 E HN 1.492 nan 8.360 nan 0.000 0.437 193 E N 0.000 120.215 120.200 0.025 0.000 2.725 193 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 193 E CA 0.000 56.408 56.400 0.014 0.000 0.976 193 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440